N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide

C16H13BrN2OS — CID 31145157

IUPACN-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C16H13BrN2OS/c1-19(9-11-2-5-13(17)6-3-11)16(20)12-4-7-14-15(8-12)21-10-18-14/h2-8,10H,9H2,1H3
InChIKeyXRJSUOPTRIUJOV-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.33
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide

N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 31145157) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID31145157
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C16H13BrN2OS/c1-19(9-11-2-5-13(17)6-3-11)16(20)12-4-7-14-15(8-12)21-10-18-14/h2-8,10H,9H2,1H3
InChIKeyXRJSUOPTRIUJOV-UHFFFAOYSA-N
XLogP4.33
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide (CID 31145157) is N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide is CN(Cc1ccc(Br)cc1)C(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is XRJSUOPTRIUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-19(9-11-2-5-13(17)6-3-11)16(20)12-4-7-14-15(8-12)21-10-18-14/h2-8,10H,9H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 361.26 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 31145157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).